(6R,9S,9aR)-6-(furan-3-yl)-9-(hydroxymethyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizine-3-carbaldehyde

Details

• Internal ID: 4f7820c5-0f4f-446d-bb0a-01de0885ad34
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• IUPAC Name: (6R,9S,9aR)-6-(furan-3-yl)-9-(hydroxymethyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizine-3-carbaldehyde
• SMILES (Canonical): C1CC(N2C=C(CCC2C1CO)C=O)C3=COC=C3
• SMILES (Isomeric): C1C[C@@H](N2C=C(CC[C@@H]2[C@H]1CO)C=O)C3=COC=C3
• InChI: InChI=1S/C15H19NO3/c17-8-11-1-3-14-12(9-18)2-4-15(16(14)7-11)13-5-6-19-10-13/h5-8,10,12,14-15,18H,1-4,9H2/t12-,14-,15-/m1/s1
• InChI Key: MBJDYNFDJNNEHX-BPLDGKMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉NO₃
• Molecular Weight: 261.32 g/mol
• Exact Mass: 261.13649347 g/mol
• Topological Polar Surface Area (TPSA): 53.70 Ų
• XlogP: 1.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.69%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.30%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.89%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.03%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.73%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.39%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.30%	95.89%

Plants that contains it

• Nuphar lutea

Cross-Links

• PubChem: 163024755
• LOTUS: LTS0081539
• wikiData: Q105160798